MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03158486

Type: Neutral
Formula: C₁₆H₁₄ClNO₃S

SMILES:

Clc1ccc(cc1)CSCC(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H14ClNO3S/c17-12-7-5-11(6-8-12)9-22-10-15(19)18-14-4-2-1-3-13(14)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4649 kcal/mol

Physical Properties
Molecular Weight: 335.811 g/mol	logS: -5.05044	SlogP: 4.1765	Reactive groups: 0

Topological Properties
Globularity: 0.0421943	Sterimol/B1: 3.2307	Sterimol/B2: 3.42859	Sterimol/B3: 3.9926
Sterimol/B4: 6.50299	Sterimol/L: 18.4232

Surface and Volume Properties
Accessible surface: 574.941	Positive charged surface: 297.829	Negative charged surface: 277.112	Volume: 297.5
Hydrophobic surface: 421.583	Hydrophilic surface: 153.358

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03158487
PUBCHEM-ZINC04695761